return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: CCSD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-349.391500
Energy at 298.15K-349.393150
HF Energy-348.361146
Nuclear repulsion energy128.499417
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 1047 1001 2.89      
2 A 770 736 53.02      
3 A 504 482 2.95      
4 A 225 215 0.28      
5 B 852 815 83.90      
6 B 608 581 21.51      

Unscaled Zero Point Vibrational Energy (zpe) 2002.9 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 1914.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD/aug-cc-pVTZ
ABC
0.73083 0.18593 0.16359

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.600 1.296 -0.460
O2 0.600 0.278 0.518
O3 -0.600 -0.278 0.518
F4 -0.600 -1.296 -0.460

Atom - Atom Distances (Å)
  F1 O2 O3 F4
F11.41192.20842.8567
O21.41191.32302.2084
O32.20841.32301.4119
F42.85672.20841.4119

picture of Perfluoroperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 O3 107.658 O2 O3 F4 107.658
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability